FMO DATABASE

FMODB ID: 977M2

Calculation Name: 3ZYN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ZYN

Chain ID: A

ChEMBL ID:

UniProt ID: P0C192

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4539308.174526
FMO2-HF: Nuclear repulsion	4414078.235828
FMO2-HF: Total energy	-125229.938699
FMO2-MP2: Total energy	-125592.384623

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:57:THR)

Summations of interaction energy for fragment #1(A:57:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
54.281	58.841	2.15	-2.469	-4.239	-0.017

Interaction energy analysis for fragmet #1(A:57:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.911

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	59	CYS	0	-0.011	-0.020	3.857	-0.862	0.513	-0.012	-0.569	-0.794	0.001
11	A	68	GLN	0	0.027	0.020	4.083	-2.070	-1.950	-0.001	-0.019	-0.100	0.000
12	A	69	ALA	0	-0.016	-0.018	3.152	-6.885	-5.954	0.076	-0.314	-0.693	-0.002
13	A	70	SER	0	0.046	0.024	5.017	0.093	0.153	-0.001	-0.006	-0.053	0.000
29	A	87	PRO	0	-0.019	0.011	2.572	-1.659	-1.069	0.634	-0.498	-0.726	-0.003
30	A	88	VAL	0	0.040	0.013	4.452	4.915	5.011	-0.001	-0.014	-0.080	0.000
31	A	89	ASN	0	-0.038	-0.026	2.552	-8.126	-6.715	1.456	-1.045	-1.822	-0.013
32	A	90	THR	0	-0.042	-0.020	5.311	4.234	4.211	-0.001	-0.004	0.029	0.000
4	A	60	PRO	0	0.028	0.014	6.669	1.849	1.849	0.000	0.000	0.000	0.000
5	A	61	ALA	0	0.042	0.014	9.814	1.045	1.045	0.000	0.000	0.000	0.000
6	A	62	ALA	0	-0.024	-0.001	12.728	1.263	1.263	0.000	0.000	0.000	0.000
7	A	63	CYS	0	-0.066	-0.027	10.952	0.262	0.262	0.000	0.000	0.000	0.000
8	A	64	SER	0	0.048	0.030	11.547	-1.373	-1.373	0.000	0.000	0.000	0.000
9	A	66	SER	0	0.017	0.017	8.426	1.189	1.189	0.000	0.000	0.000	0.000
10	A	67	ASN	0	0.012	-0.010	7.845	-2.060	-2.060	0.000	0.000	0.000	0.000
14	A	71	ARG	1	0.925	0.969	7.323	23.283	23.283	0.000	0.000	0.000	0.000
15	A	72	VAL	0	0.001	-0.009	7.517	-1.077	-1.077	0.000	0.000	0.000	0.000
16	A	73	ILE	0	-0.010	-0.001	10.704	1.771	1.771	0.000	0.000	0.000	0.000
17	A	75	THR	0	0.024	0.022	15.444	0.521	0.521	0.000	0.000	0.000	0.000
18	A	76	ARG	1	0.848	0.910	19.112	12.481	12.481	0.000	0.000	0.000	0.000
19	A	77	ARG	1	0.907	0.976	17.408	16.633	16.633	0.000	0.000	0.000	0.000
20	A	78	GLU	-1	-0.904	-0.952	21.117	-12.145	-12.145	0.000	0.000	0.000	0.000
21	A	79	LEU	0	-0.068	-0.025	16.489	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	80	ALA	0	0.066	0.021	20.806	0.401	0.401	0.000	0.000	0.000	0.000
23	A	81	GLU	-1	-0.825	-0.884	19.895	-13.672	-13.672	0.000	0.000	0.000	0.000
24	A	82	VAL	0	0.015	0.004	14.812	-0.418	-0.418	0.000	0.000	0.000	0.000
25	A	83	PRO	0	-0.008	0.010	13.004	-0.204	-0.204	0.000	0.000	0.000	0.000
26	A	84	ALA	0	0.072	0.026	11.957	-1.155	-1.155	0.000	0.000	0.000	0.000
27	A	85	SER	0	-0.055	-0.042	6.954	-1.665	-1.665	0.000	0.000	0.000	0.000
28	A	86	ILE	0	0.073	0.036	6.409	-6.296	-6.296	0.000	0.000	0.000	0.000
33	A	91	ARG	1	0.859	0.920	8.042	23.729	23.729	0.000	0.000	0.000	0.000
34	A	92	TYR	0	-0.031	-0.013	11.121	1.530	1.530	0.000	0.000	0.000	0.000
35	A	93	LEU	0	0.015	0.006	10.702	-2.249	-2.249	0.000	0.000	0.000	0.000
36	A	94	ASN	0	0.018	0.021	13.333	1.819	1.819	0.000	0.000	0.000	0.000
37	A	95	LEU	0	0.054	0.001	14.034	-0.761	-0.761	0.000	0.000	0.000	0.000
38	A	96	GLN	0	0.001	0.020	17.766	1.200	1.200	0.000	0.000	0.000	0.000
39	A	97	GLU	-1	-0.849	-0.920	21.252	-12.459	-12.459	0.000	0.000	0.000	0.000
40	A	98	ASN	0	-0.031	-0.024	19.100	-0.368	-0.368	0.000	0.000	0.000	0.000
41	A	99	SER	0	0.020	0.008	23.006	0.738	0.738	0.000	0.000	0.000	0.000
42	A	100	ILE	0	-0.009	0.000	18.842	0.227	0.227	0.000	0.000	0.000	0.000
43	A	101	GLN	0	0.073	0.037	23.293	0.713	0.713	0.000	0.000	0.000	0.000
44	A	102	VAL	0	-0.045	-0.027	24.150	0.499	0.499	0.000	0.000	0.000	0.000
45	A	103	ILE	0	0.006	0.015	19.819	-0.661	-0.661	0.000	0.000	0.000	0.000
46	A	104	ARG	1	0.856	0.888	21.035	14.291	14.291	0.000	0.000	0.000	0.000
47	A	105	THR	0	0.021	0.016	20.979	-0.515	-0.515	0.000	0.000	0.000	0.000
48	A	106	ASP	-1	-0.875	-0.936	17.913	-15.922	-15.922	0.000	0.000	0.000	0.000
49	A	107	THR	0	-0.065	-0.044	16.352	-1.136	-1.136	0.000	0.000	0.000	0.000
50	A	108	PHE	0	0.027	-0.003	13.638	-1.286	-1.286	0.000	0.000	0.000	0.000
51	A	109	LYS	1	0.966	1.000	13.628	18.983	18.983	0.000	0.000	0.000	0.000
52	A	110	HIS	0	-0.052	-0.031	8.110	2.394	2.394	0.000	0.000	0.000	0.000
53	A	111	LEU	0	-0.015	0.000	9.211	-2.398	-2.398	0.000	0.000	0.000	0.000
54	A	112	ARG	1	0.966	0.965	10.832	24.856	24.856	0.000	0.000	0.000	0.000
55	A	113	HIS	0	-0.009	-0.008	8.379	2.971	2.971	0.000	0.000	0.000	0.000
56	A	114	LEU	0	-0.009	0.008	11.759	0.292	0.292	0.000	0.000	0.000	0.000
57	A	115	GLU	-1	-0.848	-0.898	13.101	-17.937	-17.937	0.000	0.000	0.000	0.000
58	A	116	ILE	0	0.005	-0.005	15.258	1.090	1.090	0.000	0.000	0.000	0.000
59	A	117	LEU	0	0.007	0.003	15.295	-1.351	-1.351	0.000	0.000	0.000	0.000
60	A	118	GLN	0	-0.023	-0.023	17.392	0.376	0.376	0.000	0.000	0.000	0.000
61	A	119	LEU	0	0.007	-0.012	17.978	-0.657	-0.657	0.000	0.000	0.000	0.000
62	A	120	SER	0	0.029	0.022	20.934	0.398	0.398	0.000	0.000	0.000	0.000
63	A	121	LYS	1	0.872	0.945	23.580	10.952	10.952	0.000	0.000	0.000	0.000
64	A	122	ASN	0	-0.027	-0.014	21.506	-0.461	-0.461	0.000	0.000	0.000	0.000
65	A	123	LEU	0	-0.017	-0.011	25.537	0.568	0.568	0.000	0.000	0.000	0.000
66	A	124	VAL	0	-0.042	-0.017	23.557	0.248	0.248	0.000	0.000	0.000	0.000
67	A	125	ARG	1	0.937	0.954	26.848	10.807	10.807	0.000	0.000	0.000	0.000
68	A	126	LYS	1	0.843	0.917	27.956	11.301	11.301	0.000	0.000	0.000	0.000
69	A	127	ILE	0	0.041	0.022	23.926	-0.496	-0.496	0.000	0.000	0.000	0.000
70	A	128	GLU	-1	-0.834	-0.905	24.867	-11.723	-11.723	0.000	0.000	0.000	0.000
71	A	129	VAL	0	0.043	0.010	25.722	-0.187	-0.187	0.000	0.000	0.000	0.000
72	A	130	GLY	0	0.084	0.053	24.146	-0.302	-0.302	0.000	0.000	0.000	0.000
73	A	131	ALA	0	-0.060	-0.023	21.574	-0.689	-0.689	0.000	0.000	0.000	0.000
74	A	132	PHE	0	-0.017	-0.022	19.174	-0.830	-0.830	0.000	0.000	0.000	0.000
75	A	133	ASN	0	0.021	0.004	19.692	0.171	0.171	0.000	0.000	0.000	0.000
76	A	134	GLY	0	-0.017	-0.015	16.631	-0.852	-0.852	0.000	0.000	0.000	0.000
77	A	135	LEU	0	-0.026	0.006	14.528	-1.348	-1.348	0.000	0.000	0.000	0.000
78	A	136	PRO	0	-0.010	-0.007	15.793	0.768	0.768	0.000	0.000	0.000	0.000
79	A	137	SER	0	-0.030	-0.022	14.951	0.695	0.695	0.000	0.000	0.000	0.000
80	A	138	LEU	0	-0.042	-0.002	17.038	0.104	0.104	0.000	0.000	0.000	0.000
81	A	139	ASN	0	-0.039	-0.018	18.485	1.280	1.280	0.000	0.000	0.000	0.000
82	A	140	THR	0	0.056	0.016	19.824	0.577	0.577	0.000	0.000	0.000	0.000
83	A	141	LEU	0	0.006	0.005	20.018	-0.855	-0.855	0.000	0.000	0.000	0.000
84	A	142	GLU	-1	-0.866	-0.917	21.671	-13.008	-13.008	0.000	0.000	0.000	0.000
85	A	143	LEU	0	0.024	-0.004	22.741	-0.530	-0.530	0.000	0.000	0.000	0.000
86	A	144	PHE	0	0.058	0.044	25.411	0.396	0.396	0.000	0.000	0.000	0.000
87	A	145	ASP	-1	-0.814	-0.902	27.339	-10.776	-10.776	0.000	0.000	0.000	0.000
88	A	146	ASN	0	-0.067	-0.017	24.919	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	147	ARG	1	0.859	0.914	29.180	10.505	10.505	0.000	0.000	0.000	0.000
90	A	148	LEU	0	0.008	0.012	27.751	0.124	0.124	0.000	0.000	0.000	0.000
91	A	149	THR	0	0.075	0.024	31.818	0.064	0.064	0.000	0.000	0.000	0.000
92	A	150	THR	0	0.001	0.005	33.904	0.199	0.199	0.000	0.000	0.000	0.000
93	A	151	VAL	0	0.045	0.023	32.245	-0.311	-0.311	0.000	0.000	0.000	0.000
94	A	152	PRO	0	-0.018	0.001	27.684	0.115	0.115	0.000	0.000	0.000	0.000
95	A	153	THR	0	0.022	-0.003	28.694	-0.308	-0.308	0.000	0.000	0.000	0.000
96	A	154	GLN	0	-0.008	-0.012	28.740	0.089	0.089	0.000	0.000	0.000	0.000
97	A	155	ALA	0	-0.030	-0.012	24.677	-0.288	-0.288	0.000	0.000	0.000	0.000
98	A	156	PHE	0	-0.046	-0.020	24.480	-0.657	-0.657	0.000	0.000	0.000	0.000
99	A	157	GLU	-1	-0.830	-0.910	24.112	-11.205	-11.205	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.061	-0.053	24.954	-0.337	-0.337	0.000	0.000	0.000	0.000
101	A	159	LEU	0	0.003	0.031	21.331	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	160	SER	0	-0.006	-0.014	24.437	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	161	LYS	1	0.910	0.957	20.048	14.393	14.393	0.000	0.000	0.000	0.000
104	A	162	LEU	0	0.003	0.020	22.418	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	163	ARG	1	0.921	0.963	23.887	12.282	12.282	0.000	0.000	0.000	0.000
106	A	164	GLU	-1	-0.861	-0.918	24.437	-11.247	-11.247	0.000	0.000	0.000	0.000
107	A	165	LEU	0	0.022	0.016	24.780	-0.540	-0.540	0.000	0.000	0.000	0.000
108	A	166	TRP	0	-0.043	-0.030	26.216	0.582	0.582	0.000	0.000	0.000	0.000
109	A	167	LEU	0	0.026	-0.015	27.286	-0.357	-0.357	0.000	0.000	0.000	0.000
110	A	168	ARG	1	0.840	0.933	29.935	9.703	9.703	0.000	0.000	0.000	0.000
111	A	169	ASN	0	-0.042	-0.051	31.432	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	170	ASN	0	-0.023	-0.007	29.357	-0.351	-0.351	0.000	0.000	0.000	0.000
113	A	171	PRO	0	-0.052	-0.022	33.370	0.270	0.270	0.000	0.000	0.000	0.000
114	A	172	ILE	0	-0.035	-0.021	32.512	0.104	0.104	0.000	0.000	0.000	0.000
115	A	173	GLU	-1	-0.889	-0.938	36.744	-7.538	-7.538	0.000	0.000	0.000	0.000
116	A	174	SER	0	-0.045	-0.029	38.969	0.188	0.188	0.000	0.000	0.000	0.000
117	A	175	ILE	0	-0.008	-0.003	36.597	-0.298	-0.298	0.000	0.000	0.000	0.000
118	A	176	PRO	0	0.021	0.013	37.107	0.222	0.222	0.000	0.000	0.000	0.000
119	A	177	SER	0	0.032	0.005	38.999	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	178	TYR	0	-0.035	-0.041	37.531	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	179	ALA	0	0.006	0.026	34.752	-0.261	-0.261	0.000	0.000	0.000	0.000
122	A	180	PHE	0	0.059	0.012	31.168	-0.384	-0.384	0.000	0.000	0.000	0.000
123	A	181	ASN	0	0.035	0.027	32.333	-0.430	-0.430	0.000	0.000	0.000	0.000
124	A	182	ARG	1	0.901	0.947	28.601	9.712	9.712	0.000	0.000	0.000	0.000
125	A	183	VAL	0	-0.013	-0.006	26.663	-0.473	-0.473	0.000	0.000	0.000	0.000
126	A	184	PRO	0	0.061	0.031	29.266	0.075	0.075	0.000	0.000	0.000	0.000
127	A	185	SER	0	-0.063	-0.040	26.729	0.280	0.280	0.000	0.000	0.000	0.000
128	A	186	LEU	0	-0.016	0.008	27.334	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	187	ARG	1	0.827	0.902	28.604	10.531	10.531	0.000	0.000	0.000	0.000
130	A	188	ARG	1	0.955	0.989	28.561	10.286	10.286	0.000	0.000	0.000	0.000
131	A	189	LEU	0	0.013	0.012	29.556	-0.368	-0.368	0.000	0.000	0.000	0.000
132	A	190	ASP	-1	-0.780	-0.878	30.558	-9.295	-9.295	0.000	0.000	0.000	0.000
133	A	191	LEU	0	-0.008	-0.011	31.793	-0.294	-0.294	0.000	0.000	0.000	0.000
134	A	192	GLY	0	0.106	0.061	34.578	0.260	0.260	0.000	0.000	0.000	0.000
135	A	193	GLU	-1	-0.883	-0.967	35.525	-9.066	-9.066	0.000	0.000	0.000	0.000
136	A	194	LEU	0	-0.005	0.020	34.318	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	195	LYS	1	0.869	0.917	37.955	8.432	8.432	0.000	0.000	0.000	0.000
138	A	196	ARG	1	0.907	0.952	39.616	7.788	7.788	0.000	0.000	0.000	0.000
139	A	197	LEU	0	-0.015	0.014	39.237	0.041	0.041	0.000	0.000	0.000	0.000
140	A	198	GLU	-1	-0.960	-0.976	41.815	-6.667	-6.667	0.000	0.000	0.000	0.000
141	A	199	TYR	0	-0.023	-0.015	42.965	0.089	0.089	0.000	0.000	0.000	0.000
142	A	200	ILE	0	0.010	0.000	41.022	-0.264	-0.264	0.000	0.000	0.000	0.000
143	A	201	SER	0	-0.006	0.002	42.129	0.170	0.170	0.000	0.000	0.000	0.000
144	A	202	GLU	-1	-0.814	-0.914	43.319	-6.758	-6.758	0.000	0.000	0.000	0.000
145	A	203	ALA	0	0.039	0.021	42.537	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	204	ALA	0	-0.044	-0.013	39.280	-0.220	-0.220	0.000	0.000	0.000	0.000
147	A	205	PHE	0	-0.001	-0.020	36.692	-0.312	-0.312	0.000	0.000	0.000	0.000
148	A	206	GLU	-1	-0.848	-0.919	38.049	-7.617	-7.617	0.000	0.000	0.000	0.000
149	A	207	GLY	0	-0.012	-0.012	36.501	-0.227	-0.227	0.000	0.000	0.000	0.000
150	A	208	LEU	0	-0.032	0.006	32.733	-0.239	-0.239	0.000	0.000	0.000	0.000
151	A	209	VAL	0	0.049	0.017	35.463	0.041	0.041	0.000	0.000	0.000	0.000
152	A	210	ASN	0	-0.106	-0.064	32.210	0.143	0.143	0.000	0.000	0.000	0.000
153	A	211	LEU	0	-0.010	0.003	32.323	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	212	ARG	1	0.859	0.934	33.039	9.018	9.018	0.000	0.000	0.000	0.000
155	A	213	TYR	0	0.023	0.014	32.676	0.065	0.065	0.000	0.000	0.000	0.000
156	A	214	LEU	0	0.025	0.011	33.994	-0.287	-0.287	0.000	0.000	0.000	0.000
157	A	215	ASN	0	-0.055	-0.027	34.796	0.438	0.438	0.000	0.000	0.000	0.000
158	A	216	LEU	0	0.023	-0.002	36.670	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	217	GLY	0	0.105	0.068	39.235	0.224	0.224	0.000	0.000	0.000	0.000
160	A	218	MET	0	-0.046	-0.032	39.573	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	219	CYS	0	-0.046	0.009	39.621	-0.186	-0.186	0.000	0.000	0.000	0.000
162	A	220	ASN	0	0.005	-0.002	42.060	0.258	0.258	0.000	0.000	0.000	0.000
163	A	221	LEU	0	-0.022	-0.017	42.777	0.117	0.117	0.000	0.000	0.000	0.000
164	A	222	LYS	1	0.969	0.979	46.680	6.136	6.136	0.000	0.000	0.000	0.000
165	A	223	ASP	-1	-0.874	-0.928	49.462	-6.030	-6.030	0.000	0.000	0.000	0.000
166	A	224	ILE	0	-0.017	-0.016	46.307	-0.170	-0.170	0.000	0.000	0.000	0.000
167	A	225	PRO	0	-0.017	0.000	43.317	0.079	0.079	0.000	0.000	0.000	0.000
168	A	226	ASN	0	0.032	0.023	46.043	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	227	LEU	0	-0.002	-0.013	41.192	-0.225	-0.225	0.000	0.000	0.000	0.000
170	A	228	THR	0	0.001	-0.009	43.197	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	229	ALA	0	0.008	0.013	40.447	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	230	LEU	0	-0.069	-0.022	37.554	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	231	VAL	0	0.029	-0.003	40.277	0.011	0.011	0.000	0.000	0.000	0.000
174	A	232	ARG	1	0.818	0.897	37.010	8.266	8.266	0.000	0.000	0.000	0.000
175	A	233	LEU	0	0.016	0.020	37.263	-0.208	-0.208	0.000	0.000	0.000	0.000
176	A	234	GLU	-1	-0.858	-0.914	36.787	-8.282	-8.282	0.000	0.000	0.000	0.000
177	A	235	GLU	-1	-0.868	-0.940	36.281	-8.380	-8.380	0.000	0.000	0.000	0.000
178	A	236	LEU	0	0.006	0.003	38.299	-0.201	-0.201	0.000	0.000	0.000	0.000
179	A	237	GLU	-1	-0.831	-0.888	38.549	-7.524	-7.524	0.000	0.000	0.000	0.000
180	A	238	LEU	0	0.003	-0.013	40.590	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	239	SER	0	-0.028	-0.039	42.687	0.237	0.237	0.000	0.000	0.000	0.000
182	A	240	GLY	0	-0.042	-0.013	43.091	-0.195	-0.195	0.000	0.000	0.000	0.000
183	A	241	ASN	0	-0.032	-0.012	43.206	-0.140	-0.140	0.000	0.000	0.000	0.000
184	A	242	ARG	1	0.871	0.919	46.456	6.658	6.658	0.000	0.000	0.000	0.000
185	A	243	LEU	0	-0.020	0.001	46.979	0.083	0.083	0.000	0.000	0.000	0.000
186	A	244	ASP	-1	-0.894	-0.944	51.149	-5.538	-5.538	0.000	0.000	0.000	0.000
187	A	245	LEU	0	-0.009	-0.009	54.933	0.087	0.087	0.000	0.000	0.000	0.000
188	A	246	ILE	0	-0.011	0.002	51.373	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	247	ARG	1	0.974	0.989	54.635	5.619	5.619	0.000	0.000	0.000	0.000
190	A	248	PRO	0	-0.005	-0.002	54.983	-0.120	-0.120	0.000	0.000	0.000	0.000
191	A	249	GLY	0	0.050	0.027	54.233	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	250	SER	0	-0.049	-0.038	50.797	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	251	PHE	0	0.019	-0.004	46.854	-0.170	-0.170	0.000	0.000	0.000	0.000
194	A	252	GLN	0	0.049	0.033	48.560	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	253	GLY	0	-0.007	-0.008	47.167	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	254	LEU	0	-0.030	-0.004	42.835	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	255	THR	0	-0.011	-0.005	45.653	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	256	SER	0	-0.033	-0.002	41.391	0.023	0.023	0.000	0.000	0.000	0.000
199	A	257	LEU	0	-0.045	-0.013	41.418	-0.139	-0.139	0.000	0.000	0.000	0.000
200	A	258	ARG	1	0.768	0.847	38.363	7.866	7.866	0.000	0.000	0.000	0.000
201	A	259	LYS	1	0.859	0.927	38.408	8.074	8.074	0.000	0.000	0.000	0.000
202	A	260	LEU	0	0.024	0.021	42.535	-0.137	-0.137	0.000	0.000	0.000	0.000
203	A	261	TRP	0	-0.079	-0.049	38.204	0.055	0.055	0.000	0.000	0.000	0.000
204	A	262	LEU	0	0.055	0.024	44.436	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	263	MET	0	0.019	0.038	44.043	0.173	0.173	0.000	0.000	0.000	0.000
206	A	264	HIS	0	0.003	-0.019	46.464	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	265	ALA	0	-0.043	-0.009	47.610	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	266	GLN	0	-0.006	-0.013	49.040	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	267	VAL	0	0.022	0.026	51.503	0.097	0.097	0.000	0.000	0.000	0.000
210	A	268	ALA	0	0.015	0.006	54.152	0.051	0.051	0.000	0.000	0.000	0.000
211	A	269	THR	0	-0.020	-0.015	57.509	0.127	0.127	0.000	0.000	0.000	0.000
212	A	270	ILE	0	-0.007	-0.002	54.265	-0.117	-0.117	0.000	0.000	0.000	0.000
213	A	271	GLU	-1	-0.822	-0.925	57.690	-5.227	-5.227	0.000	0.000	0.000	0.000
214	A	272	ARG	1	0.913	0.933	59.010	4.802	4.802	0.000	0.000	0.000	0.000
215	A	273	ASN	0	-0.041	-0.046	58.667	0.031	0.031	0.000	0.000	0.000	0.000
216	A	274	ALA	0	-0.030	0.019	55.060	-0.082	-0.082	0.000	0.000	0.000	0.000
217	A	275	PHE	0	0.031	-0.003	50.794	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	276	ASP	-1	-0.767	-0.876	52.760	-5.594	-5.594	0.000	0.000	0.000	0.000
219	A	277	ASP	-1	-0.914	-0.952	50.061	-6.134	-6.134	0.000	0.000	0.000	0.000
220	A	278	LEU	0	-0.031	0.003	47.045	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	279	LYS	1	0.888	0.910	49.512	5.932	5.932	0.000	0.000	0.000	0.000
222	A	280	SER	0	-0.067	-0.050	45.234	0.043	0.043	0.000	0.000	0.000	0.000
223	A	281	LEU	0	-0.037	-0.006	45.805	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.793	-0.859	43.102	-7.214	-7.214	0.000	0.000	0.000	0.000
225	A	283	GLU	-1	-0.865	-0.945	43.574	-7.111	-7.111	0.000	0.000	0.000	0.000
226	A	284	LEU	0	0.022	0.019	46.101	-0.102	-0.102	0.000	0.000	0.000	0.000
227	A	285	ASN	0	-0.018	-0.023	45.097	0.237	0.237	0.000	0.000	0.000	0.000
228	A	286	LEU	0	0.072	0.031	48.020	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	287	SER	0	0.003	0.010	49.287	0.149	0.149	0.000	0.000	0.000	0.000
230	A	288	HIS	0	-0.028	-0.021	49.613	-0.161	-0.161	0.000	0.000	0.000	0.000
231	A	289	ASN	0	-0.037	-0.014	50.309	-0.103	-0.103	0.000	0.000	0.000	0.000
232	A	290	ASN	0	-0.034	-0.035	53.909	0.011	0.011	0.000	0.000	0.000	0.000
233	A	291	LEU	0	0.032	0.033	54.837	0.105	0.105	0.000	0.000	0.000	0.000
234	A	292	MET	0	0.011	0.002	58.758	0.043	0.043	0.000	0.000	0.000	0.000
235	A	293	SER	0	0.008	0.001	61.795	0.046	0.046	0.000	0.000	0.000	0.000
236	A	294	LEU	0	0.037	0.010	56.746	-0.100	-0.100	0.000	0.000	0.000	0.000
237	A	295	PRO	0	0.001	0.022	59.747	0.089	0.089	0.000	0.000	0.000	0.000
238	A	296	HIS	0	0.073	0.020	61.758	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	297	ASP	-1	-0.869	-0.914	61.855	-5.028	-5.028	0.000	0.000	0.000	0.000
240	A	298	LEU	0	-0.032	0.006	56.039	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	299	PHE	0	0.024	-0.018	54.396	-0.132	-0.132	0.000	0.000	0.000	0.000
242	A	300	THR	0	-0.018	-0.021	56.901	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	301	PRO	0	-0.038	-0.020	55.593	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	302	LEU	0	-0.075	-0.014	51.811	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	303	HIS	0	0.012	-0.008	53.603	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	304	ARG	1	0.907	0.961	46.745	6.598	6.598	0.000	0.000	0.000	0.000
247	A	305	LEU	0	-0.028	0.010	49.644	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	306	GLU	-1	-0.900	-0.951	47.123	-6.473	-6.473	0.000	0.000	0.000	0.000
249	A	307	ARG	1	0.831	0.910	43.857	6.985	6.985	0.000	0.000	0.000	0.000
250	A	308	VAL	0	0.057	0.016	49.653	-0.063	-0.063	0.000	0.000	0.000	0.000
251	A	309	HIS	0	-0.075	-0.018	45.875	0.093	0.093	0.000	0.000	0.000	0.000
252	A	310	LEU	0	0.091	0.035	51.145	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	311	ASN	0	-0.002	-0.003	50.890	0.096	0.096	0.000	0.000	0.000	0.000
254	A	312	HIS	0	-0.083	-0.051	51.900	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	313	ASN	0	0.071	0.033	53.893	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	314	PRO	0	-0.025	0.010	57.447	0.064	0.064	0.000	0.000	0.000	0.000
257	A	315	TRP	0	-0.045	-0.024	56.739	0.111	0.111	0.000	0.000	0.000	0.000
258	A	316	HIS	0	0.000	-0.015	62.638	0.043	0.043	0.000	0.000	0.000	0.000
259	A	317	CYS	0	0.008	0.012	61.241	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	318	ASN	0	0.018	-0.008	67.543	0.029	0.029	0.000	0.000	0.000	0.000
261	A	319	CYS	0	-0.018	-0.022	68.924	-0.131	-0.131	0.000	0.000	0.000	0.000
262	A	320	ASP	-1	-0.841	-0.904	66.860	-4.675	-4.675	0.000	0.000	0.000	0.000
263	A	321	VAL	0	-0.031	-0.016	63.028	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	322	LEU	0	-0.029	0.000	65.148	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	323	TRP	0	0.009	-0.001	58.888	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	324	LEU	0	0.021	0.022	58.396	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	325	SER	0	-0.071	-0.047	61.735	-0.042	-0.042	0.000	0.000	0.000	0.000
268	A	326	TRP	0	-0.035	-0.023	63.747	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	327	TRP	0	0.110	0.044	54.092	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	328	LEU	0	-0.046	-0.025	57.324	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	329	LYS	1	0.820	0.918	59.372	4.741	4.741	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.939	-0.975	61.063	-5.001	-5.001	0.000	0.000	0.000	0.000
273	A	331	THR	0	-0.015	-0.005	54.594	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	332	VAL	0	-0.051	-0.024	54.333	-0.112	-0.112	0.000	0.000	0.000	0.000
275	A	333	PRO	0	0.041	0.023	56.825	0.044	0.044	0.000	0.000	0.000	0.000
276	A	334	SER	0	-0.045	-0.014	55.841	0.060	0.060	0.000	0.000	0.000	0.000
277	A	335	ASN	0	-0.095	-0.048	54.782	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	336	THR	0	0.054	0.025	58.623	0.027	0.027	0.000	0.000	0.000	0.000
279	A	337	THR	0	0.014	-0.003	61.293	0.036	0.036	0.000	0.000	0.000	0.000
280	A	338	CYS	0	-0.011	-0.006	57.310	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	339	CYS	0	0.023	0.009	54.749	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	340	ALA	0	-0.011	-0.003	56.703	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	341	ARG	1	0.943	0.974	56.804	5.567	5.567	0.000	0.000	0.000	0.000
284	A	343	HIS	0	-0.075	-0.036	59.583	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	344	ALA	0	-0.037	-0.009	64.731	0.068	0.068	0.000	0.000	0.000	0.000
286	A	345	PRO	0	0.094	0.055	67.821	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	346	ALA	0	0.023	-0.012	70.371	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	347	GLY	0	-0.008	-0.003	72.251	0.045	0.045	0.000	0.000	0.000	0.000
289	A	348	LEU	0	0.018	0.013	69.125	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	349	LYS	1	0.910	0.960	65.547	4.778	4.778	0.000	0.000	0.000	0.000
291	A	350	GLY	0	-0.058	-0.030	64.128	0.039	0.039	0.000	0.000	0.000	0.000
292	A	351	ARG	1	0.854	0.924	64.261	4.584	4.584	0.000	0.000	0.000	0.000
293	A	352	TYR	0	-0.050	-0.017	58.541	-0.083	-0.083	0.000	0.000	0.000	0.000
294	A	353	ILE	0	0.058	0.016	60.149	0.071	0.071	0.000	0.000	0.000	0.000
295	A	354	GLY	0	0.017	0.000	62.088	0.060	0.060	0.000	0.000	0.000	0.000
296	A	355	GLU	-1	-0.862	-0.916	63.151	-4.824	-4.824	0.000	0.000	0.000	0.000
297	A	356	LEU	0	-0.040	-0.003	66.108	0.088	0.088	0.000	0.000	0.000	0.000
298	A	357	ASP	-1	-0.785	-0.864	68.164	-4.461	-4.461	0.000	0.000	0.000	0.000
299	A	358	GLN	0	0.062	0.007	70.810	0.005	0.005	0.000	0.000	0.000	0.000
300	A	359	SER	0	-0.094	-0.047	73.921	0.064	0.064	0.000	0.000	0.000	0.000
301	A	360	HIS	0	-0.032	-0.028	71.900	0.011	0.011	0.000	0.000	0.000	0.000
302	A	361	PHE	0	0.007	-0.013	69.287	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	362	THR	0	-0.026	-0.003	74.936	0.000	0.000	0.000	0.000	0.000	0.000
304	A	364	TYR	0	0.023	0.013	75.351	0.093	0.093	0.000	0.000	0.000	0.000
305	A	365	ALA	0	-0.033	-0.023	75.297	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	366	GLY	-1	-0.922	-0.944	74.824	-4.266	-4.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:THR)